3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
0.8002 1.4815 -0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9776 -1.3113 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6613 0.2646 -0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 3.6128 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 -3.1144 -1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9086 -3.1143 0.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 -1.7086 2.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 0.2448 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 2.3631 -2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 1.7746 0.7459 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0788 0.8948 -0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9727 -0.5881 -0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1608 3.1553 0.2473 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0586 1.6268 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 -1.2483 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 0.2801 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 -1.4355 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 -0.9012 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 2.8244 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 4.1776 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -2.3613 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 -2.4214 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -1.2365 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7410 -1.6169 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 -1.1251 -0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1160 -1.7022 0.9543 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6148 -1.4102 0.8802 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8768 0.0630 0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0466 0.5184 -0.6356 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2020 2.0135 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 1.5511 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 1.0082 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4875 -0.6976 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 3.5256 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 2.4180 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 1.7689 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6816 0.0681 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3637 0.3842 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 3.8498 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 5.1328 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 4.3595 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 -3.1660 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 -2.0217 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -0.2800 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6789 -1.6615 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5132 -0.9740 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7503 -2.5624 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0321 -1.8539 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 -1.3086 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 -2.0592 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 0.6743 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 -0.0167 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 2.5968 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 2.2780 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 -3.4838 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7932 -1.1589 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4761 -0.2830 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 3.3187 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 26 1 0 0 0 0
6 55 1 0 0 0 0
7 27 1 0 0 0 0
7 56 1 0 0 0 0
8 28 1 0 0 0 0
8 57 1 0 0 0 0
9 30 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,9,11,13,15-19,21-22,24-26H,3-4,6-7H2,1-2H3/t9-,11-,13+,15-,16+,17-,18+,19-,21+/m0/s1
4.3 InChlKey
BUHZTPLXMFRPCK-CKCUUXPSSA-N
4.4 Canonical SMILES
CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)COC4C(C(C(C(O4)CO)O)O)O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 菊苣 |
Chicory Herb |
Herba Cichorii |
7. 相关靶点
8. 相关疾病
